HRID194644

反应详情

EQUATION

反应方程式

REACTANTS

反应物

HCID180

Acetone

C3H6O

HCID223

Ammonia ion (NH4+)

H4N+

HCID887

Methanol

CH4O

HCID923

Sodium ion

Na+

2 次

HCID961

Hydroxide

HO-

HCID962

Water

H2O

HCID19660

Carbonate

CO3-2

HCID158654

Phenol, 5-amino-2-chloro-4-fluoro-

C6H5ClFNO

HCID4585885

Methylcarbonate

C2H3O3-

HCID10129898

未命名化合物

HCID22466535

未命名化合物

PRODUCTS

生成物

结构：COc1ccc(OC)c2c(Nc3cc(O)c(Cl)cc3F)c(C#N)cnc12

HCID22466620

未命名化合物

来源与证据

来源类型: Open Reaction Database
ORD 记录: ord-db11f106610a45bea0f72f8859017810
来源数据集: Training data from https://doi.org/10.1039/C8SC04228D (6/10)
DOI: 10.1039/C8SC04228D
来源说明: Training data from https://doi.org/10.1039/C8SC04228D (6/10)

反应 SMILES

[C:18](=[O:19])([O-:20])[O:21][CH3:22].[CH2:33]([O:34][CH:35]([OH:36])[CH3:37])[CH3:38].[CH3:47][OH:48].[CH3:49][C:50](=[O:51])[CH3:52].[Cl:1][c:2]1[c:3]([C:16]#[N:17])[cH:4][n:5][c:6]2[c:7]([O:14][CH3:15])[cH:8][cH:9][c:10]([O:12][CH3:13])[c:11]12.[Cl:23][c:24]1[cH:25][c:26]([F:32])[c:27]([NH2:28])[cH:29][c:30]1[OH:31].[NH4+:45].[Na+:39].[Na+:40].[O-:41][C:42](=[O:43])[O-:44].[OH-:46].[OH2:53]>>[c:2]1([NH:28][c:27]2[c:26]([F:32])[cH:25][c:24]([Cl:23])[c:30]([OH:31])[cH:29]2)[c:3]([C:16]#[N:17])[cH:4][n:5][c:6]2[c:7]([O:14][CH3:15])[cH:8][cH:9][c:10]([O:12][CH3:13])[c:11]12